FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2025-07-23
All entries: 44592
Number of unique PDB entries: 7794
FMODB ID: 4LQLN
Calculation Name: 1UAO-A-Other508
Preferred Name:
Target Type:
Ligand Name:
Ligand 3-letter code:
Ligand of Interest (LOI):
PDB ID: 1UAO
Chain ID: A
Base Structure: SolutionNMR
Registration Date: 2024-05-02
Reference:
Apendix: Link
Modeling method
| Optimization | ABINIT-MP:FMO/POpt/HF/6-31G |
|---|---|
| Restraint | Partial optimization |
| Protonation | BaseStructure_original |
| Complement | No |
| Water | No |
| Procedure | Manual calculation |
FMO calculation
| FMO method | FMO2-MP2/6-31G(d) |
|---|---|
| Fragmentation | Auto |
| Number of fragment | 10 |
| LigandResidueName | |
| LigandFragmentNumber | 0 |
| LigandCharge | |
| Software | ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230322 |
Total energy (hartree)
| FMO2-HF: Electronic energy | -19121.954087 |
|---|---|
| FMO2-HF: Nuclear repulsion | 15322.43803 |
| FMO2-HF: Total energy | -3799.516057 |
| FMO2-MP2: Total energy | -3810.716094 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLY)
Summations of interaction energy for
fragment #1(A:1:GLY)
| IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
|---|---|---|---|---|---|
| IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
| -104.619 | -102.863 | -0.005 | -0.56 | -1.193 | -0.002 |
Interaction energy analysis for fragmet #1(A:1:GLY)
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3 | A | 3 | ASP | -1 | -0.815 | -0.907 | 3.820 | -36.879 | -35.703 | -0.006 | -0.437 | -0.733 | -0.002 |
| 9 | A | 9 | TRP | 0 | -0.094 | -0.053 | 3.782 | -5.994 | -5.745 | 0.002 | -0.068 | -0.184 | 0.000 |
| 10 | A | 10 | GLY | -1 | -0.899 | -0.915 | 4.066 | -51.111 | -50.780 | -0.001 | -0.055 | -0.276 | 0.000 |
| 4 | A | 4 | PRO | 0 | -0.044 | -0.038 | 5.825 | 4.448 | 4.448 | 0.000 | 0.000 | 0.000 | 0.000 |
| 5 | A | 5 | GLU | -1 | -0.985 | -0.967 | 9.002 | -21.175 | -21.175 | 0.000 | 0.000 | 0.000 | 0.000 |
| 6 | A | 6 | THR | 0 | -0.010 | 0.002 | 9.431 | 1.829 | 1.829 | 0.000 | 0.000 | 0.000 | 0.000 |
| 7 | A | 7 | GLY | 0 | -0.061 | -0.025 | 9.806 | 2.270 | 2.270 | 0.000 | 0.000 | 0.000 | 0.000 |
| 8 | A | 8 | THR | 0 | 0.000 | -0.042 | 8.515 | 1.993 | 1.993 | 0.000 | 0.000 | 0.000 | 0.000 |